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Title: Thermal interface conductance in Si/Ge superlattices by equilibrium molecular dynamics

Journal Article · · Physical Review. B, Condensed Matter and Materials Physics
 [1];  [2];  [3];  [4];  [2]
  1. Ecole Centrale Paris (France). Macroscopic and Molecular Energy Lab.; Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Mechanical Engineering Dept.
  2. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Mechanical Engineering Dept.
  3. Georgia Inst. of Technology, Atlanta, GA (United States). George W. Woodruff School of Mechanical Engineering
  4. Ecole Centrale Paris (France). Macroscopic and Molecular Energy Lab.
+ Show Author Affiliations

We provide here a derivation allowing the calculation of thermal conductance at interfaces by equilibrium molecular dynamics simulations and illustrate our approach by studying thermal conduction mechanisms in Si/Ge superlattices. Thermal conductance calculations of superlattices with period thicknesses ranging from 0.5 to 60 nm are presented as well as the temperature dependence. Results have been compared to complementary Green-Kubo thermal conductivity calculations demonstrating that thermal conductivity of perfect superlattices can be directly deduced from interfacial conductance in the investigated period range. This confirms the predominant role of interfaces in materials with large phonon mean free paths.

Research Organization:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0001299; FG02-09ER46577
OSTI ID:
1067085
Journal Information:
Physical Review. B, Condensed Matter and Materials Physics, Vol. 85, Issue 19; Related Information: S3TEC partners with Massachusetts Institute of Technology (lead); Boston College; Oak Ridge National Laboratory; Rensselaer Polytechnic Institute; ISSN 1098-0121
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 124 works
Citation information provided by
Web of Science

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Cited By (33)

A Review of Experimental and Computational Advances in Thermal Boundary Conductance and Nanoscale Thermal Transport across Solid Interfaces journal August 2019
Thermal conductivity of silicon nanowires: From fundamentals to phononic engineering: Thermal conductivity of silicon nanowires: From fundamentals to phononic engineering journal June 2013
Phonon Transport at Crystalline Si/Ge Interfaces: The Role of Interfacial Modes of Vibration journal March 2016
Emerging interface materials for electronics thermal management: experiments, modeling, and new opportunities journal January 2020
A microscopic formulation of the phonon transmission at the nanoscale journal July 2013
The importance of anharmonicity in thermal transport across solid-solid interfaces journal January 2014
Ensemble averaging vs. time averaging in molecular dynamics simulations of thermal conductivity journal January 2015
A detailed microscopic study of the heat transfer at a water gold interface coated with a polymer journal March 2015
Size- and structure-dependence of thermal and mechanical behaviors of single-crystalline and polytypic superlattice ZnS nanowires journal June 2015
Kapitza resistance and the thermal conductivity of amorphous superlattices journal October 2015
Phonon transport at interfaces: Determining the correct modes of vibration journal January 2016
Phonon wave interference in graphene and boron nitride superlattice journal July 2016
Phonon transport at interfaces between different phases of silicon and germanium journal January 2017
Phonon optimized interatomic potential for aluminum journal December 2017
Flexural resonance mechanism of thermal transport across graphene-SiO 2 interfaces journal March 2018
Tutorial: Determination of thermal boundary resistance by molecular dynamics simulations journal May 2018
Phonon transport across a Si–Ge interface: The role of inelastic bulk scattering journal January 2019
Cross-plane thermal conduction in superlattices: Impact of multiple length scales on phonon transport journal January 2019
Using Green-Kubo modal analysis (GKMA) and interface conductance modal analysis (ICMA) to study phonon transport with molecular dynamics journal February 2019
Resonant phonon modes in fullerene functionalized graphene lead to large tunability of thermal conductivity without impacting the mechanical properties journal May 2019
Roughness and amorphization impact on thermal conductivity of nanofilms and nanowires: Making atomistic modeling more realistic journal October 2019
Prediction of Kapitza resistance at fluid-solid interfaces journal November 2019
Effects of Aperiodicity and Roughness on Coherent Heat Conduction in Superlattices journal October 2015
Advances in the measurement and computation of thermal phonon transport properties journal January 2015
Phonon transport in periodically and quasi-periodically modulated cylindrical nanowires journal September 2019
Phonon thermal transport in silicene-germanene superlattice: a molecular dynamics study journal June 2017
A formalism for calculating the modal contributions to thermal interface conductance journal September 2015
Screw dislocation induced phonon transport suppression in SiGe superlattices journal August 2019
Unexpected high inelastic phonon transport across solid-solid interface: Modal nonequilibrium molecular dynamics simulations and Landauer analysis journal January 2019
Tuning Phonon Transport: From Interfaces to Nanostructures journal May 2013
Nanocomposites for thermoelectrics and thermal engineering journal September 2015
An excellent candidate for largely reducing interfacial thermal resistance: a nano-confined mass graded interface text January 2016
Role of anharmonic phonon scattering in the spectrally decomposed thermal conductance at planar interfaces text January 2014

Figures / Tables (16)

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY